#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:28:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179112 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307404.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4307404
loop_
_publ_author_name
'Diptikanta Swain'
'Tayur N. Guru Row'
_publ_contact_author_address
;
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore 560 012. Karnataka.
INDIA.
;
_publ_contact_author_email       ssctng@sscu.iisc.ernet.in
_publ_contact_author_fax         '(91)803601310 '
_publ_contact_author_name
;
 'Prof. T. N. Guru Row'
;
_publ_contact_author_phone       (91)802932796
_publ_section_title
;
Analysis of Phase Transition Pathways in X3H(SO4)2 (X = Rb, NH4, K, Na):
Variable Temperature Single-Crystal X-ray Diffraction Studies#
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4411
_journal_page_last               4421
_journal_paper_doi               10.1021/ic061901x
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'see text'
_chemical_formula_moiety         'H O4 S, O4 S, 3(Na)'
_chemical_formula_sum            'H Na3 O8 S2'
_chemical_formula_weight         262.12
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.763(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6670(17)
_cell_length_b                   9.6680(19)
_cell_length_c                   9.2333(19)
_cell_measurement_reflns_used    850
_cell_measurement_temperature    500(2)
_cell_measurement_theta_max      27.9865
_cell_measurement_theta_min      0.9856
_cell_volume                     732.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Farrugia, 1999)'
_computing_publication_material
'WinGx (Farrugia, 1999) and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      500(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6965
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.8384
_exptl_absorpt_correction_T_min  0.7712
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.057(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.3290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                1439
_reflns_number_total             1541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061901x-file007.cif
_cod_data_source_block           na3hs50m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4307404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.86040(5) 0.69123(4) 0.14165(5) 0.02726(17) Uani 1 1 d . . .
S2 S 0.63437(5) 0.18291(4) 0.90504(5) 0.02683(17) Uani 1 1 d . . .
Na1 Na 0.5000 0.5000 0.0000 0.0669(5) Uani 1 2 d S . .
Na2 Na 0.38782(9) 0.34536(10) 0.62787(8) 0.0458(3) Uani 1 1 d . . .
Na3 Na 0.74973(10) 0.50784(8) 0.77870(9) 0.0423(2) Uani 1 1 d . . .
Na4 Na 1.0000 0.0000 0.0000 0.0469(3) Uani 1 2 d S . .
O1 O 1.03021(17) 0.65136(15) 0.1452(2) 0.0503(4) Uani 1 1 d . . .
O2 O 0.8391(2) 0.64514(18) 0.28284(17) 0.0521(4) Uani 1 1 d . . .
O3 O 0.74502(18) 0.62436(16) 0.01006(17) 0.0486(4) Uani 1 1 d . . .
O4 O 0.84539(18) 0.84141(14) 0.12361(15) 0.0386(3) Uani 1 1 d . . .
O5 O 0.59580(17) 0.32885(14) 0.87591(15) 0.0394(4) Uani 1 1 d . . .
O6 O 0.6184(2) 0.13781(18) 1.04938(17) 0.0554(4) Uani 1 1 d . . .
O7 O 0.80731(17) 0.16160(15) 0.9125(2) 0.0542(4) Uani 1 1 d . . .
O8 O 0.53160(19) 0.09895(16) 0.78052(17) 0.0511(4) Uani 1 1 d . . .
H1 H 1.115(4) 0.746(3) 0.119(3) 0.099(12) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 111.34(10) . . ?
O2 S1 O4 112.12(9) . . ?
O3 S1 O4 109.53(9) . . ?
O2 S1 O1 107.95(10) . . ?
O3 S1 O1 107.92(10) . . ?
O4 S1 O1 107.81(8) . . ?
O2 S1 Na2 128.02(7) . 2_655 ?
O3 S1 Na2 55.19(7) . 2_655 ?
O4 S1 Na2 54.38(6) . 2_655 ?
O1 S1 Na2 124.03(7) . 2_655 ?
O6 S2 O8 110.08(10) . . ?
O6 S2 O5 112.15(9) . . ?
O8 S2 O5 110.44(9) . . ?
O6 S2 O7 107.92(10) . . ?
O8 S2 O7 108.06(10) . . ?
O5 S2 O7 108.06(8) . . ?
O6 S2 Na2 130.64(7) . . ?
O8 S2 Na2 63.66(7) . . ?
O5 S2 Na2 46.82(6) . . ?
O7 S2 Na2 120.75(7) . . ?
O6 S2 Na2 76.46(8) . 2_646 ?
O8 S2 Na2 50.82(7) . 2_646 ?
O5 S2 Na2 160.96(6) . 2_646 ?
O7 S2 Na2 83.97(6) . 2_646 ?
Na2 S2 Na2 114.45(2) . 2_646 ?
O5 Na1 O5 180.00(7) 1_554 3_666 ?
O5 Na1 O3 85.64(5) 1_554 . ?
O5 Na1 O3 94.36(5) 3_666 . ?
O5 Na1 O3 94.36(5) 1_554 3_665 ?
O5 Na1 O3 85.64(5) 3_666 3_665 ?
O3 Na1 O3 180.00(7) . 3_665 ?
O5 Na1 O8 106.31(5) 1_554 4_565 ?
O5 Na1 O8 73.69(5) 3_666 4_565 ?
O3 Na1 O8 108.89(5) . 4_565 ?
O3 Na1 O8 71.11(5) 3_665 4_565 ?
O5 Na1 O8 73.69(5) 1_554 2_655 ?
O5 Na1 O8 106.31(5) 3_666 2_655 ?
O3 Na1 O8 71.11(5) . 2_655 ?
O3 Na1 O8 108.89(5) 3_665 2_655 ?
O8 Na1 O8 180.00(3) 4_565 2_655 ?
O5 Na1 Na3 47.43(4) 1_554 1_554 ?
O5 Na1 Na3 132.57(4) 3_666 1_554 ?
O3 Na1 Na3 45.17(4) . 1_554 ?
O3 Na1 Na3 134.83(4) 3_665 1_554 ?
O8 Na1 Na3 133.98(4) 4_565 1_554 ?
O8 Na1 Na3 46.02(4) 2_655 1_554 ?
O5 Na1 Na3 132.57(4) 1_554 3_666 ?
O5 Na1 Na3 47.43(4) 3_666 3_666 ?
O3 Na1 Na3 134.83(4) . 3_666 ?
O3 Na1 Na3 45.17(4) 3_665 3_666 ?
O8 Na1 Na3 46.02(4) 4_565 3_666 ?
O8 Na1 Na3 133.98(4) 2_655 3_666 ?
Na3 Na1 Na3 180.00(3) 1_554 3_666 ?
O5 Na1 Na2 41.97(4) 1_554 1_554 ?
O5 Na1 Na2 138.03(4) 3_666 1_554 ?
O3 Na1 Na2 102.04(4) . 1_554 ?
O3 Na1 Na2 77.96(4) 3_665 1_554 ?
O8 Na1 Na2 133.38(4) 4_565 1_554 ?
O8 Na1 Na2 46.62(4) 2_655 1_554 ?
Na3 Na1 Na2 57.68(2) 1_554 1_554 ?
Na3 Na1 Na2 122.32(2) 3_666 1_554 ?
O5 Na1 Na2 138.03(4) 1_554 3_666 ?
O5 Na1 Na2 41.97(4) 3_666 3_666 ?
O3 Na1 Na2 77.96(4) . 3_666 ?
O3 Na1 Na2 102.04(4) 3_665 3_666 ?
O8 Na1 Na2 46.62(4) 4_565 3_666 ?
O8 Na1 Na2 133.38(4) 2_655 3_666 ?
Na3 Na1 Na2 122.32(2) 1_554 3_666 ?
Na3 Na1 Na2 57.68(2) 3_666 3_666 ?
Na2 Na1 Na2 180.00(2) 1_554 3_666 ?
O5 Na1 Na2 107.96(4) 1_554 2_655 ?
O5 Na1 Na2 72.04(4) 3_666 2_655 ?
O3 Na1 Na2 42.23(4) . 2_655 ?
O3 Na1 Na2 137.77(4) 3_665 2_655 ?
O8 Na1 Na2 131.24(4) 4_565 2_655 ?
O8 Na1 Na2 48.76(4) 2_655 2_655 ?
Na3 Na1 Na2 61.135(18) 1_554 2_655 ?
Na3 Na1 Na2 118.865(18) 3_666 2_655 ?
Na2 Na1 Na2 94.989(16) 1_554 2_655 ?
Na2 Na1 Na2 85.011(16) 3_666 2_655 ?
O5 Na1 Na2 72.04(4) 1_554 4_565 ?
O5 Na1 Na2 107.96(4) 3_666 4_565 ?
O3 Na1 Na2 137.77(4) . 4_565 ?
O3 Na1 Na2 42.23(4) 3_665 4_565 ?
O8 Na1 Na2 48.76(4) 4_565 4_565 ?
O8 Na1 Na2 131.24(4) 2_655 4_565 ?
Na3 Na1 Na2 118.865(18) 1_554 4_565 ?
Na3 Na1 Na2 61.135(18) 3_666 4_565 ?
Na2 Na1 Na2 85.011(16) 1_554 4_565 ?
Na2 Na1 Na2 94.989(16) 3_666 4_565 ?
Na2 Na1 Na2 180.0 2_655 4_565 ?
O6 Na2 O2 173.42(8) 4_565 3_666 ?
O6 Na2 O5 81.23(6) 4_565 . ?
O2 Na2 O5 97.02(6) 3_666 . ?
O6 Na2 O4 103.03(6) 4_565 2_645 ?
O2 Na2 O4 79.22(6) 3_666 2_645 ?
O5 Na2 O4 173.93(6) . 2_645 ?
O6 Na2 O3 101.30(6) 4_565 2_645 ?
O2 Na2 O3 85.10(6) 3_666 2_645 ?
O5 Na2 O3 119.59(6) . 2_645 ?
O4 Na2 O3 55.63(5) 2_645 2_645 ?
O6 Na2 O8 82.48(6) 4_565 2_656 ?
O2 Na2 O8 90.93(6) 3_666 2_656 ?
O5 Na2 O8 73.48(5) . 2_656 ?
O4 Na2 O8 111.15(6) 2_645 2_656 ?
O3 Na2 O8 166.69(6) 2_645 2_656 ?
O6 Na2 O8 85.99(6) 4_565 . ?
O2 Na2 O8 98.09(6) 3_666 . ?
O5 Na2 O8 53.25(5) . . ?
O4 Na2 O8 122.23(5) 2_645 . ?
O3 Na2 O8 66.61(5) 2_645 . ?
O8 Na2 O8 126.62(3) 2_656 . ?
O6 Na2 S1 103.07(5) 4_565 2_645 ?
O2 Na2 S1 81.86(5) 3_666 2_645 ?
O5 Na2 S1 147.28(5) . 2_645 ?
O4 Na2 S1 27.89(3) 2_645 2_645 ?
O3 Na2 S1 27.75(3) 2_645 2_645 ?
O8 Na2 S1 139.05(5) 2_656 2_645 ?
O8 Na2 S1 94.33(4) . 2_645 ?
O6 Na2 S2 82.16(5) 4_565 . ?
O2 Na2 S2 99.08(5) 3_666 . ?
O5 Na2 S2 25.98(3) . . ?
O4 Na2 S2 149.43(5) 2_645 . ?
O3 Na2 S2 93.81(4) 2_645 . ?
O8 Na2 S2 99.37(4) 2_656 . ?
O8 Na2 S2 27.28(3) . . ?
S1 Na2 S2 121.56(4) 2_645 . ?
O6 Na2 S2 86.13(5) 4_565 2_656 ?
O2 Na2 S2 87.88(5) 3_666 2_656 ?
O5 Na2 S2 99.03(4) . 2_656 ?
O4 Na2 S2 85.67(4) 2_645 2_656 ?
O3 Na2 S2 141.30(4) 2_645 2_656 ?
O8 Na2 S2 25.55(3) 2_656 2_656 ?
O8 Na2 S2 152.07(4) . 2_656 ?
S1 Na2 S2 113.55(3) 2_645 2_656 ?
S2 Na2 S2 124.89(3) . 2_656 ?
O6 Na2 Na3 47.46(4) 4_565 . ?
O2 Na2 Na3 127.10(5) 3_666 . ?
O5 Na2 Na3 48.04(4) . . ?
O4 Na2 Na3 137.99(5) 2_645 . ?
O3 Na2 Na3 143.20(5) 2_645 . ?
O8 Na2 Na3 46.78(4) 2_656 . ?
O8 Na2 Na3 89.11(4) . . ?
S1 Na2 Na3 150.08(3) 2_645 . ?
S2 Na2 Na3 66.60(2) . . ?
S2 Na2 Na3 66.09(2) 2_656 . ?
O6 Na2 Na4 133.27(6) 4_565 2_655 ?
O2 Na2 Na4 44.68(4) 3_666 2_655 ?
O5 Na2 Na4 133.29(4) . 2_655 ?
O4 Na2 Na4 46.09(3) 2_645 2_655 ?
O3 Na2 Na4 87.68(4) 2_645 2_655 ?
O8 Na2 Na4 80.62(4) 2_656 2_655 ?
O8 Na2 Na4 137.87(4) . 2_655 ?
S1 Na2 Na4 65.993(18) 2_645 2_655 ?
S2 Na2 Na4 143.53(3) . 2_655 ?
S2 Na2 Na4 61.604(19) 2_656 2_655 ?
Na3 Na2 Na4 126.90(3) . 2_655 ?
O4 Na3 O1 100.00(6) 4_576 3_766 ?
O4 Na3 O3 110.75(6) 4_576 1_556 ?
O1 Na3 O3 106.24(7) 3_766 1_556 ?
O4 Na3 O8 99.11(6) 4_576 2_656 ?
O1 Na3 O8 159.02(6) 3_766 2_656 ?
O3 Na3 O8 74.68(6) 1_556 2_656 ?
O4 Na3 O6 89.26(6) 4_576 4_565 ?
O1 Na3 O6 89.38(6) 3_766 4_565 ?
O3 Na3 O6 151.36(6) 1_556 4_565 ?
O8 Na3 O6 82.26(6) 2_656 4_565 ?
O4 Na3 O5 164.77(6) 4_576 . ?
O1 Na3 O5 85.20(5) 3_766 . ?
O3 Na3 O5 81.06(5) 1_556 . ?
O8 Na3 O5 74.16(5) 2_656 . ?
O6 Na3 O5 76.41(6) 4_565 . ?
O4 Na3 Na2 119.66(5) 4_576 . ?
O1 Na3 Na2 111.78(5) 3_766 . ?
O3 Na3 Na2 107.59(5) 1_556 . ?
O8 Na3 Na2 50.12(5) 2_656 . ?
O6 Na3 Na2 43.77(4) 4_565 . ?
O5 Na3 Na2 45.61(4) . . ?
O4 Na3 Na1 141.73(4) 4_576 1_556 ?
O1 Na3 Na1 114.26(5) 3_766 1_556 ?
O3 Na3 Na1 44.91(4) 1_556 1_556 ?
O8 Na3 Na1 51.27(4) 2_656 1_556 ?
O6 Na3 Na1 106.91(5) 4_565 1_556 ?
O5 Na3 Na1 42.53(3) . 1_556 ?
Na2 Na3 Na1 63.55(2) . 1_556 ?
O4 Na3 Na2 78.39(4) 4_576 2_656 ?
O1 Na3 Na2 142.87(5) 3_766 2_656 ?
O3 Na3 Na2 44.10(4) 1_556 2_656 ?
O8 Na3 Na2 50.66(4) 2_656 2_656 ?
O6 Na3 Na2 127.43(5) 4_565 2_656 ?
O5 Na3 Na2 106.12(4) . 2_656 ?
Na2 Na3 Na2 100.45(3) . 2_656 ?
Na1 Na3 Na2 64.137(19) 1_556 2_656 ?
O4 Na3 Na2 40.45(4) 4_576 3_666 ?
O1 Na3 Na2 119.86(5) 3_766 3_666 ?
O3 Na3 Na2 127.09(5) 1_556 3_666 ?
O8 Na3 Na2 71.24(4) 2_656 3_666 ?
O6 Na3 Na2 57.53(5) 4_565 3_666 ?
O5 Na3 Na2 124.78(4) . 3_666 ?
Na2 Na3 Na2 79.24(3) . 3_666 ?
Na1 Na3 Na2 122.45(3) 1_556 3_666 ?
Na2 Na3 Na2 83.03(2) 2_656 3_666 ?
O4 Na3 Na4 39.62(4) 4_576 2_755 ?
O1 Na3 Na4 67.35(4) 3_766 2_755 ?
O3 Na3 Na4 140.13(5) 1_556 2_755 ?
O8 Na3 Na4 125.62(4) 2_656 2_755 ?
O6 Na3 Na4 67.91(4) 4_565 2_755 ?
O5 Na3 Na4 134.33(4) . 2_755 ?
Na2 Na3 Na4 111.20(3) . 2_755 ?
Na1 Na3 Na4 174.75(3) 1_556 2_755 ?
Na2 Na3 Na4 117.93(2) 2_656 2_755 ?
Na2 Na3 Na4 54.437(19) 3_666 2_755 ?
O7 Na4 O7 180.00(5) 3_756 1_554 ?
O7 Na4 O2 86.72(6) 3_756 2_745 ?
O7 Na4 O2 93.28(6) 1_554 2_745 ?
O7 Na4 O2 93.28(6) 3_756 4_565 ?
O7 Na4 O2 86.72(6) 1_554 4_565 ?
O2 Na4 O2 180.00(6) 2_745 4_565 ?
O7 Na4 O4 98.25(5) 3_756 3_765 ?
O7 Na4 O4 81.75(5) 1_554 3_765 ?
O2 Na4 O4 77.32(5) 2_745 3_765 ?
O2 Na4 O4 102.68(5) 4_565 3_765 ?
O7 Na4 O4 81.75(5) 3_756 1_545 ?
O7 Na4 O4 98.25(5) 1_554 1_545 ?
O2 Na4 O4 102.68(5) 2_745 1_545 ?
O2 Na4 O4 77.32(5) 4_565 1_545 ?
O4 Na4 O4 180.00(7) 3_765 1_545 ?
O7 Na4 Na2 69.77(4) 3_756 4_665 ?
O7 Na4 Na2 110.23(4) 1_554 4_665 ?
O2 Na4 Na2 42.20(4) 2_745 4_665 ?
O2 Na4 Na2 137.80(4) 4_565 4_665 ?
O4 Na4 Na2 46.21(4) 3_765 4_665 ?
O4 Na4 Na2 133.79(4) 1_545 4_665 ?
O7 Na4 Na2 110.23(4) 3_756 2_645 ?
O7 Na4 Na2 69.77(4) 1_554 2_645 ?
O2 Na4 Na2 137.80(4) 2_745 2_645 ?
O2 Na4 Na2 42.20(4) 4_565 2_645 ?
O4 Na4 Na2 133.79(4) 3_765 2_645 ?
O4 Na4 Na2 46.21(4) 1_545 2_645 ?
Na2 Na4 Na2 180.0 4_665 2_645 ?
O7 Na4 Na3 74.98(5) 3_756 2_745 ?
O7 Na4 Na3 105.02(5) 1_554 2_745 ?
O2 Na4 Na3 103.74(4) 2_745 2_745 ?
O2 Na4 Na3 76.26(4) 4_565 2_745 ?
O4 Na4 Na3 36.61(3) 3_765 2_745 ?
O4 Na4 Na3 143.39(3) 1_545 2_745 ?
Na2 Na4 Na3 62.26(2) 4_665 2_745 ?
Na2 Na4 Na3 117.74(2) 2_645 2_745 ?
O7 Na4 Na3 105.02(5) 3_756 4_565 ?
O7 Na4 Na3 74.98(5) 1_554 4_565 ?
O2 Na4 Na3 76.26(4) 2_745 4_565 ?
O2 Na4 Na3 103.74(4) 4_565 4_565 ?
O4 Na4 Na3 143.39(3) 3_765 4_565 ?
O4 Na4 Na3 36.61(3) 1_545 4_565 ?
Na2 Na4 Na3 117.74(2) 4_665 4_565 ?
Na2 Na4 Na3 62.26(2) 2_645 4_565 ?
Na3 Na4 Na3 180.00(2) 2_745 4_565 ?
S1 O1 Na3 148.80(9) . 3_766 ?
S1 O2 Na2 131.62(10) . 3_666 ?
S1 O2 Na4 134.68(10) . 2_755 ?
Na2 O2 Na4 93.13(5) 3_666 2_755 ?
S1 O3 Na1 127.83(9) . . ?
S1 O3 Na3 137.77(10) . 1_554 ?
Na1 O3 Na3 89.92(5) . 1_554 ?
S1 O3 Na2 97.06(8) . 2_655 ?
Na1 O3 Na2 98.45(6) . 2_655 ?
Na3 O3 Na2 94.68(6) 1_554 2_655 ?
S1 O4 Na3 125.22(8) . 4_575 ?
S1 O4 Na4 127.66(8) . 1_565 ?
Na3 O4 Na4 103.78(5) 4_575 1_565 ?
S1 O4 Na2 97.73(7) . 2_655 ?
Na3 O4 Na2 102.28(6) 4_575 2_655 ?
Na4 O4 Na2 87.70(5) 1_565 2_655 ?
S2 O5 Na1 134.41(8) . 1_556 ?
S2 O5 Na2 107.19(8) . . ?
Na1 O5 Na2 98.32(5) 1_556 . ?
S2 O5 Na3 127.97(8) . . ?
Na1 O5 Na3 90.04(5) 1_556 . ?
Na2 O5 Na3 86.34(5) . . ?
S2 O6 Na2 127.38(10) . 4_566 ?
S2 O6 Na3 142.92(11) . 4_566 ?
Na2 O6 Na3 88.76(6) 4_566 4_566 ?
S2 O7 Na4 137.24(9) . 1_556 ?
S2 O8 Na3 132.89(9) . 2_646 ?
S2 O8 Na2 103.63(8) . 2_646 ?
Na3 O8 Na2 83.09(5) 2_646 2_646 ?
S2 O8 Na1 143.71(9) . 2_645 ?
Na3 O8 Na1 82.71(4) 2_646 2_645 ?
Na2 O8 Na1 84.95(5) 2_646 2_645 ?
S2 O8 Na2 89.06(7) . . ?
Na3 O8 Na2 86.86(5) 2_646 . ?
Na2 O8 Na2 167.17(6) 2_646 . ?
Na1 O8 Na2 85.87(5) 2_645 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4446(14) . ?
S1 O3 1.4535(14) . ?
S1 O4 1.4625(14) . ?
S1 O1 1.5117(14) . ?
S1 Na2 3.0979(9) 2_655 ?
S2 O6 1.4507(15) . ?
S2 O8 1.4544(15) . ?
S2 O5 1.4550(14) . ?
S2 O7 1.4924(14) . ?
S2 Na2 3.1724(10) . ?
S2 Na2 3.2775(12) 2_646 ?
Na1 O5 2.3135(13) 1_554 ?
Na1 O5 2.3135(13) 3_666 ?
Na1 O3 2.4160(15) . ?
Na1 O3 2.4160(15) 3_665 ?
Na1 O8 2.6912(16) 4_565 ?
Na1 O8 2.6912(16) 2_655 ?
Na1 Na3 3.4221(9) 1_554 ?
Na1 Na3 3.4221(9) 3_666 ?
Na1 Na2 3.5830(10) 1_554 ?
Na1 Na2 3.5830(10) 3_666 ?
Na1 Na2 3.7718(11) 2_655 ?
Na1 Na2 3.7718(11) 4_565 ?
Na2 O6 2.3400(18) 4_565 ?
Na2 O2 2.3662(17) 3_666 ?
Na2 O5 2.4217(16) . ?
Na2 O4 2.5414(16) 2_645 ?
Na2 O3 2.5630(19) 2_645 ?
Na2 O8 2.6142(19) 2_656 ?
Na2 O8 2.8435(19) . ?
Na2 S1 3.0979(9) 2_645 ?
Na2 S2 3.2775(12) 2_656 ?
Na2 Na3 3.3817(12) . ?
Na2 Na4 3.5177(10) 2_655 ?
Na3 O4 2.3719(15) 4_576 ?
Na3 O1 2.3745(16) 3_766 ?
Na3 O3 2.4269(17) 1_556 ?
Na3 O8 2.4825(17) 2_656 ?
Na3 O6 2.4924(17) 4_565 ?
Na3 O5 2.5200(16) . ?
Na3 Na1 3.4221(9) 1_556 ?
Na3 Na2 3.6708(13) 2_656 ?
Na3 Na2 3.8274(13) 3_666 ?
Na3 Na4 3.8631(10) 2_755 ?
Na4 O7 2.2394(14) 3_756 ?
Na4 O7 2.2394(14) 1_554 ?
Na4 O2 2.4769(16) 2_745 ?
Na4 O2 2.4769(16) 4_565 ?
Na4 O4 2.5363(14) 3_765 ?
Na4 O4 2.5363(14) 1_545 ?
Na4 Na2 3.5177(10) 4_665 ?
Na4 Na2 3.5177(10) 2_645 ?
Na4 Na3 3.8631(10) 2_745 ?
Na4 Na3 3.8631(10) 4_565 ?
O1 Na3 2.3745(16) 3_766 ?
O2 Na2 2.3662(17) 3_666 ?
O2 Na4 2.4769(16) 2_755 ?
O3 Na3 2.4269(17) 1_554 ?
O3 Na2 2.5630(19) 2_655 ?
O4 Na3 2.3719(15) 4_575 ?
O4 Na4 2.5363(14) 1_565 ?
O4 Na2 2.5414(16) 2_655 ?
O5 Na1 2.3135(13) 1_556 ?
O6 Na2 2.3400(18) 4_566 ?
O6 Na3 2.4924(17) 4_566 ?
O7 Na4 2.2394(14) 1_556 ?
O8 Na3 2.4825(17) 2_646 ?
O8 Na2 2.6142(19) 2_646 ?
O8 Na1 2.6912(16) 2_645 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O5 1.25(3) 2.59(4) 3.315(2) 114.7(18) 3_766 yes
O1 H1 O7 1.25(3) 1.21(3) 2.453(2) 177.3(18) 3_766 yes
